2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]-[2-(4-carboxyphenyl)acetyl]amino]-5-[2-(4-methoxyphenyl)ethenyl]benzoic acid

C41H32N2O10 — CID 70119701

IUPAC2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]-[2-(4-carboxyphenyl)acetyl]amino]-5-[2-(4-methoxyphenyl)ethenyl]benzoic acid
SMILESCOc1ccc(C=Cc2ccc(N(C(=O)Cc3ccc(C(=O)O)cc3)C(=O)c3ccc(N(C(C)=O)c4ccc(C(=O)O)cc4)cc3)c(C(=O)O)c2)cc1
InChIInChI=1S/C41H32N2O10/c1-25(44)42(33-18-14-31(15-19-33)40(49)50)32-16-12-29(13-17-32)38(46)43(37(45)24-28-5-10-30(11-6-28)39(47)48)36-22-9-27(23-35(36)41(51)52)4-3-26-7-20-34(53-2)21-8-26/h3-23H,24H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)
InChIKeyXMAXLMRZNMJTJE-UHFFFAOYSA-N
MW712.71 g/mol
LogP7.06
Rot. Bonds12

About 2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]-[2-(4-carboxyphenyl)acetyl]amino]-5-[2-(4-methoxyphenyl)ethenyl]benzoic acid

2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]-[2-(4-carboxyphenyl)acetyl]amino]-5-[2-(4-methoxyphenyl)ethenyl]benzoic acid (PubChem CID 70119701) has the molecular formula C41H32N2O10 and a molecular weight of 712.71 g/mol. Its IUPAC name is 2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]-[2-(4-carboxyphenyl)acetyl]amino]-5-[2-(4-methoxyphenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]-[2-(4-carboxyphenyl)acetyl]amino]-5-[2-(4-methoxyphenyl)ethenyl]benzoic acid
PubChem CID70119701
Molecular FormulaC41H32N2O10
Molecular Weight712.71 g/mol
Exact Mass712.21
IUPAC Name2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]-[2-(4-carboxyphenyl)acetyl]amino]-5-[2-(4-methoxyphenyl)ethenyl]benzoic acid
SMILESCOc1ccc(C=Cc2ccc(N(C(=O)Cc3ccc(C(=O)O)cc3)C(=O)c3ccc(N(C(C)=O)c4ccc(C(=O)O)cc4)cc3)c(C(=O)O)c2)cc1
InChIInChI=1S/C41H32N2O10/c1-25(44)42(33-18-14-31(15-19-33)40(49)50)32-16-12-29(13-17-32)38(46)43(37(45)24-28-5-10-30(11-6-28)39(47)48)36-22-9-27(23-35(36)41(51)52)4-3-26-7-20-34(53-2)21-8-26/h3-23H,24H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)
InChIKeyXMAXLMRZNMJTJE-UHFFFAOYSA-N
XLogP7.06
TPSA178.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.71
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]-[2-(4-carboxyphenyl)acetyl]amino]-5-[2-(4-methoxyphenyl)ethenyl]benzoic acid?
The IUPAC name of 2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]-[2-(4-carboxyphenyl)acetyl]amino]-5-[2-(4-methoxyphenyl)ethenyl]benzoic acid (CID 70119701) is 2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]-[2-(4-carboxyphenyl)acetyl]amino]-5-[2-(4-methoxyphenyl)ethenyl]benzoic acid.
What is the SMILES notation for 2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]-[2-(4-carboxyphenyl)acetyl]amino]-5-[2-(4-methoxyphenyl)ethenyl]benzoic acid?
The canonical SMILES for 2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]-[2-(4-carboxyphenyl)acetyl]amino]-5-[2-(4-methoxyphenyl)ethenyl]benzoic acid is COc1ccc(C=Cc2ccc(N(C(=O)Cc3ccc(C(=O)O)cc3)C(=O)c3ccc(N(C(C)=O)c4ccc(C(=O)O)cc4)cc3)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]-[2-(4-carboxyphenyl)acetyl]amino]-5-[2-(4-methoxyphenyl)ethenyl]benzoic acid?
The InChIKey is XMAXLMRZNMJTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N2O10/c1-25(44)42(33-18-14-31(15-19-33)40(49)50)32-16-12-29(13-17-32)38(46)43(37(45)24-28-5-10-30(11-6-28)39(47)48)36-22-9-27(23-35(36)41(51)52)4-3-26-7-20-34(53-2)21-8-26/h3-23H,24H2,1-2H3,(H,47,48)(H,49,50)(H,51,52).
What are the key properties of 2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]-[2-(4-carboxyphenyl)acetyl]amino]-5-[2-(4-methoxyphenyl)ethenyl]benzoic acid?
2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]-[2-(4-carboxyphenyl)acetyl]amino]-5-[2-(4-methoxyphenyl)ethenyl]benzoic acid has a molecular weight of 712.71 g/mol, XLogP of 7.06, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]-[2-(4-carboxyphenyl)acetyl]amino]-5-[2-(4-methoxyphenyl)ethenyl]benzoic acid is sourced from PubChem (CID 70119701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).